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5-Hydroxyisophthalamide

CAT: 0127-OR1062766-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1062766-01Size:250 mg
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CAS Number
68052-43-7
MDL Number
MFCD16038667
Purity
98%
Smiles
O=C(N)C1=CC(O)=CC(C(N)=O)=C1

Chemical Information

1,3-Benzenedicarboxamide, 5-hydroxy-
CAS Number68052-43-7
PubChem CID106481
IUPAC Name5-hydroxybenzene-1,3-dicarboxamide
Molecular FormulaC8H8N2O3
Molecular Weight180.16
XLogP-0.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity207
SMILES
C1=C(C=C(C=C1C(=O)N)O)C(=O)N
InChI
InChI=1S/C8H8N2O3/c9-7(12)4-1-5(8(10)13)3-6(11)2-4/h1-3,11H,(H2,9,12)(H2,10,13)
InChIKey
DAKUZVFMMZMWMT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzenedicarboxamide, 5-hydroxy-
CAS: 68052-43-7
CID: 106481
Formula: C8H8N2O3
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP3-0.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass180.05349212
Monoisotopic Mass180.05349212
Topological Polar Surface Area106 Ų
Heavy Atom Count13
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes